Monochromator: Double Crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9763 Å / Relative weight: 1
Reflection
Resolution: 2.9→45.53 Å / Num. obs: 19334 / % possible obs: 99.3 % / Observed criterion σ(F): 1 / Observed criterion σ(I): -3 / Biso Wilson estimate: 52.765 Å2 / Rmerge(I) obs: 0.064 / Net I/σ(I): 14.55
Reflection shell
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
Diffraction-ID
% possible all
2.9-3
0.322
4.28
6549
1891
1
99.6
3-3.1
0.249
5.45
5484
1647
1
100
3.1-3.2
0.204
6.65
4880
1421
1
99.7
3.2-3.3
0.167
7.69
4274
1277
1
99.2
3.3-3.4
0.141
9.5
3831
1115
1
100
3.4-3.5
0.109
11.11
3428
1007
1
99.6
3.5-4
0.072
15.13
11952
3608
1
99.1
4-5
0.046
21.57
11717
3579
1
99.1
5-6
0.044
21.76
5309
1591
1
98.8
6-8
0.042
23.36
4120
1265
1
98.8
8-10
0.032
28.85
1474
459
1
98.3
10-45.5
0.031
29.37
1485
474
1
96.7
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.9 Å
45.53 Å
Translation
2.9 Å
45.53 Å
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
PHASER
2.3.0
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
GDA
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.9→45.53 Å / Cor.coef. Fo:Fc: 0.917 / Cor.coef. Fo:Fc free: 0.886 / WRfactor Rfree: 0.2714 / WRfactor Rwork: 0.2262 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.785 / SU B: 45.196 / SU ML: 0.383 / SU R Cruickshank DPI: 2.2075 / SU Rfree: 0.4568 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 2.208 / ESU R Free: 0.457 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2714
993
5.1 %
RANDOM
Rwork
0.2262
-
-
-
all
0.2262
19468
-
-
obs
0.2285
19331
99.28 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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